5-O-tert-butyl 1-O-methyl (3R)-3-(2-methylpropyl)pentanedioate

C14H26O4 — CID 86625413

IUPAC5-O-tert-butyl 1-O-methyl (3R)-3-(2-methylpropyl)pentanedioate
SMILESCOC(=O)CC(CC(=O)OC(C)(C)C)CC(C)C
InChIInChI=1S/C14H26O4/c1-10(2)7-11(8-12(15)17-6)9-13(16)18-14(3,4)5/h10-11H,7-9H2,1-6H3
InChIKeyZFPHNOYUURLTNX-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.94
Rot. Bonds6

About 5-O-tert-butyl 1-O-methyl (3R)-3-(2-methylpropyl)pentanedioate

5-O-tert-butyl 1-O-methyl (3R)-3-(2-methylpropyl)pentanedioate (PubChem CID 86625413) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is 5-O-tert-butyl 1-O-methyl (3R)-3-(2-methylpropyl)pentanedioate.

Molecular Properties

Compound Name5-O-tert-butyl 1-O-methyl (3R)-3-(2-methylpropyl)pentanedioate
PubChem CID86625413
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name5-O-tert-butyl 1-O-methyl (3R)-3-(2-methylpropyl)pentanedioate
SMILESCOC(=O)CC(CC(=O)OC(C)(C)C)CC(C)C
InChIInChI=1S/C14H26O4/c1-10(2)7-11(8-12(15)17-6)9-13(16)18-14(3,4)5/h10-11H,7-9H2,1-6H3
InChIKeyZFPHNOYUURLTNX-UHFFFAOYSA-N
XLogP2.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R)-3-(hydroxymethyl)-5-methylhexanoate
CID 11127679
tert-butyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
CID 122164368
3-(2-methoxy-2-oxoethyl)-5-methylhexanoate
CID 86625415
ethane;methyl 3-(aminomethyl)-5-methylhexanoate
CID 168947065
ditert-butyl 3-(2-hydroxyethyl)pentanedioate
CID 57305797
methyl (3R)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate
CID 54023912
methyl (3S,4S)-3-acetamido-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
CID 101382331
ethane;methyl 3-(acetamidomethyl)-5-methylhexanoate
CID 156715100
tert-butyl (3R)-3,4,4-trimethylpentanoate
CID 89006070
1-O,1-O-ditert-butyl 2-O-methyl ethane-1,1,2-tricarboxylate
CID 13042474
methyl 5-methyl-3-(methylcarbamoyloxymethyl)hexanoate
CID 140532991
methyl (3R)-3-hydroxy-5-methylhexanoate
CID 10920813

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 1-O-methyl (3R)-3-(2-methylpropyl)pentanedioate?
The IUPAC name of 5-O-tert-butyl 1-O-methyl (3R)-3-(2-methylpropyl)pentanedioate (CID 86625413) is 5-O-tert-butyl 1-O-methyl (3R)-3-(2-methylpropyl)pentanedioate.
What is the SMILES notation for 5-O-tert-butyl 1-O-methyl (3R)-3-(2-methylpropyl)pentanedioate?
The canonical SMILES for 5-O-tert-butyl 1-O-methyl (3R)-3-(2-methylpropyl)pentanedioate is COC(=O)CC(CC(=O)OC(C)(C)C)CC(C)C.
What is the InChIKey of 5-O-tert-butyl 1-O-methyl (3R)-3-(2-methylpropyl)pentanedioate?
The InChIKey is ZFPHNOYUURLTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-10(2)7-11(8-12(15)17-6)9-13(16)18-14(3,4)5/h10-11H,7-9H2,1-6H3.
What are the key properties of 5-O-tert-butyl 1-O-methyl (3R)-3-(2-methylpropyl)pentanedioate?
5-O-tert-butyl 1-O-methyl (3R)-3-(2-methylpropyl)pentanedioate has a molecular weight of 258.36 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 1-O-methyl (3R)-3-(2-methylpropyl)pentanedioate is sourced from PubChem (CID 86625413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).